α-CuCl2(1,3-bis(2-benzimidazolyl)propane) | 209903-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: α-CuCl2(1,3-bis(2-benzimidazolyl)propane)
• 英文别名: copper(II)Cl2[bis(2-benzimidazolyl)propane]；2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole;dichlorocopper
• CAS: 209903-30-0
• 化学式: C₁₇H₁₆Cl₂CuN₄
• 分子量: 410.793
• InChiKey: JGZURICQLTWDNT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.99
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  57.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,2'-(1,3-propanediyl)bis(1H-benzimidazole) 、 copper dichloride 以 甲醇 为溶剂， 生成 α-CuCl2(1,3-bis(2-benzimidazolyl)propane) 、 α-CuCl2(1,3-bis(2-benzimidazolyl)propane)
  参考文献：
  名称：

  Synthesis, characterization, spectroscopy, magnetism and X-ray structures of red and green Cu(II) chloride adducts with bis(2-benzimidazolyl)propane

  摘要：

  Two different Cu(II) compounds, having the same stoichiometry, were obtained with the ligand bis(2-benzimidazolyl)propane (abbreviate as tbz) with the formula [Cu(tbz)Cl-2]. The copper atom in the red isomer (1) has a tetrahedral geometry, while in the polymeric green isomer (2) two different copper sites are present, one perfectly square planar and a second tetragonally distorted square planar: Compound 1 crystallises in the orthorhombic space group Pbca with a = 13.5373(11), b = 15.3002(9), c = 15.9117(7) Angstrom, Z = 8. Compound 2 crystallises in the monoclinic space group P2/c with a=12;4964(13), b = 10.3750(15), c = 13.568(2) Angstrom, beta = 91,643(10)degrees, Z = 4. Further characterization was done by ligand field, IR spectroscopy and EPR. Solid-state spectra agree with tetrahedral geometry, and square-planar based geometry. Frozen-solution EPR in DMSO shows a trigonal-bipyrimidal geometry,with dz(2) ground state. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00074-2